cyclopentyl N-[(1S,4S,7Z,14R,18R)-4-formyl-2,15-dioxo-18-(3-thiophen-2-ylquinoxalin-2-yl)oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate

C36H41N5O6S — CID 58831524

About cyclopentyl N-[(1S,4S,7Z,14R,18R)-4-formyl-2,15-dioxo-18-(3-thiophen-2-ylquinoxalin-2-yl)oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate

cyclopentyl N-[(1S,4S,7Z,14R,18R)-4-formyl-2,15-dioxo-18-(3-thiophen-2-ylquinoxalin-2-yl)oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate (PubChem CID 58831524) has the molecular formula C36H41N5O6S and a molecular weight of 671.82 g/mol. Its IUPAC name is cyclopentyl N-[(1S,4S,7Z,14R,18R)-4-formyl-2,15-dioxo-18-(3-thiophen-2-ylquinoxalin-2-yl)oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate.

Molecular Properties

• Compound Name: cyclopentyl N-[(1S,4S,7Z,14R,18R)-4-formyl-2,15-dioxo-18-(3-thiophen-2-ylquinoxalin-2-yl)oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
• PubChem CID: 58831524
• Molecular Formula: C36H41N5O6S
• Molecular Weight: 671.82 g/mol
• Exact Mass: 671.28
• IUPAC Name: cyclopentyl N-[(1S,4S,7Z,14R,18R)-4-formyl-2,15-dioxo-18-(3-thiophen-2-ylquinoxalin-2-yl)oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
• SMILES: O=C[C@]12CC1/C=C\CCCCC[C@@H](NC(=O)OC1CCCC1)C(=O)N1C[C@H](Oc3nc4ccccc4nc3-c3cccs3)C[C@H]1C(=O)N2
• InChI: InChI=1S/C36H41N5O6S/c42-22-36-20-23(36)11-4-2-1-3-5-16-28(39-35(45)47-24-12-6-7-13-24)34(44)41-21-25(19-29(41)32(43)40-36)46-33-31(30-17-10-18-48-30)37-26-14-8-9-15-27(26)38-33/h4,8-11,14-15,17-18,22-25,28-29H,1-3,5-7,12-13,16,19-21H2,(H,39,45)(H,40,43)/b11-4-/t23?,25-,28-,29+,36-/m1/s1
• InChIKey: HGWXGOAZFVNXLM-WCFHNHFDSA-N
• XLogP: 5.34
• TPSA: 139.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	671.82
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of cyclopentyl N-[(1S,4S,7Z,14R,18R)-4-formyl-2,15-dioxo-18-(3-thiophen-2-ylquinoxalin-2-yl)oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?

The IUPAC name of cyclopentyl N-[(1S,4S,7Z,14R,18R)-4-formyl-2,15-dioxo-18-(3-thiophen-2-ylquinoxalin-2-yl)oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate (CID 58831524) is cyclopentyl N-[(1S,4S,7Z,14R,18R)-4-formyl-2,15-dioxo-18-(3-thiophen-2-ylquinoxalin-2-yl)oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate.

What is the SMILES notation for cyclopentyl N-[(1S,4S,7Z,14R,18R)-4-formyl-2,15-dioxo-18-(3-thiophen-2-ylquinoxalin-2-yl)oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?

The canonical SMILES for cyclopentyl N-[(1S,4S,7Z,14R,18R)-4-formyl-2,15-dioxo-18-(3-thiophen-2-ylquinoxalin-2-yl)oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate is O=C[C@]12CC1/C=C\CCCCC[C@@H](NC(=O)OC1CCCC1)C(=O)N1C[C@H](Oc3nc4ccccc4nc3-c3cccs3)C[C@H]1C(=O)N2.

What is the InChIKey of cyclopentyl N-[(1S,4S,7Z,14R,18R)-4-formyl-2,15-dioxo-18-(3-thiophen-2-ylquinoxalin-2-yl)oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?

The InChIKey is HGWXGOAZFVNXLM-WCFHNHFDSA-N. The full InChI is InChI=1S/C36H41N5O6S/c42-22-36-20-23(36)11-4-2-1-3-5-16-28(39-35(45)47-24-12-6-7-13-24)34(44)41-21-25(19-29(41)32(43)40-36)46-33-31(30-17-10-18-48-30)37-26-14-8-9-15-27(26)38-33/h4,8-11,14-15,17-18,22-25,28-29H,1-3,5-7,12-13,16,19-21H2,(H,39,45)(H,40,43)/b11-4-/t23?,25-,28-,29+,36-/m1/s1.

What are the key properties of cyclopentyl N-[(1S,4S,7Z,14R,18R)-4-formyl-2,15-dioxo-18-(3-thiophen-2-ylquinoxalin-2-yl)oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?

cyclopentyl N-[(1S,4S,7Z,14R,18R)-4-formyl-2,15-dioxo-18-(3-thiophen-2-ylquinoxalin-2-yl)oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate has a molecular weight of 671.82 g/mol, XLogP of 5.34, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for cyclopentyl N-[(1S,4S,7Z,14R,18R)-4-formyl-2,15-dioxo-18-(3-thiophen-2-ylquinoxalin-2-yl)oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate is sourced from PubChem (CID 58831524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).